冻结芯电子条件下满足N可表示性的单电子约化密度矩阵重建
N-representable one-electron reduced density matrix reconstruction with frozen core electrons
AI总结：
本文提出含对称性约束与冻结芯电子贡献的1-RDM重建模型，并在晶体尿素的人工XSF/DCP数据上验证其抗信息不足和数据损坏能力。
摘要：
量子晶体学的最新进展表明，除传统电荷密度精修外，还可利用实验X射线结构因子（XSF）和定向康普顿轮廓（DCP），通过半定规划重建满足N可表示性条件的单电子约化密度矩阵（1-RDM）。迄今为止，这类不受幂等性约束的1-RDM重建方法仅在玩具模型体系（CO₂）上得到测试。本研究在晶体尿素（CO(NH₂)₂）上，使用静态（0 K）和动态（50 K）人工实验数据评估了一种新方法。为更好处理不断增加的体系复杂性，文中引入了包含对称性约束和冻结芯电子贡献的改进模型。研究分析了重建的1-RDM、变形密度和DCP各向异性，并证明模型变化显著提升了在信息不足和数据损坏情况下的重建质量。因此，结果表明该模型与策略的鲁棒性非常适合解决基于真实实验散射数据的重建问题。
英文摘要：
Recent advances in quantum crystallography have shown that, beyond conventional charge density refinement, a one-electron reduced density matrix (1-RDM) satisfying N-representability conditions can be reconstructed using jointly experimental X-ray structure factors (XSF) and directional Compton profiles (DCP) through semi-definite programming. So far, such reconstruction methods for 1-RDM, not constrained to idempotency, had been tested only on a toy model system (CO$_2$). In this work, a new method is assessed on crystalline urea (CO(NH$_2$)$_2$) using static (0 K) and dynamic (50 K) artificial-experimental data. An improved model, including symmetry constraints and frozen-core electron contribution, is introduced to better handle the increasing system complexity. Reconstructed 1-RDMs, deformation densities and DCP anisotropy are analyzed, and it is demonstrated that the changes in the model significantly improve the reconstruction's quality against insufficient information and data corruption. The robustness of the model and the strategy are thus shown to be well-adapted to address the reconstruction problem from actual experimental scattering data.
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